MMsINC Database Search


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MMsINC code: MMs01873997

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C24H24N2O4/c1-13-16(4)29-22-15(3)23-20(10-19(13)22)14(2)18(24(28)30-23)7-8-21(27)26-12-17-6-5-9-25-11-17/h5-6,9-11H,7-8,12H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.823 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.63682	SlogP: 4.80856	Reactive groups: 0

Topological Properties
Globularity: 0.0584501	Sterimol/B1: 2.03881	Sterimol/B2: 4.28423	Sterimol/B3: 4.41303
Sterimol/B4: 8.01172	Sterimol/L: 21.0472

Surface and Volume Properties
Accessible surface: 705.427	Positive charged surface: 459.117	Negative charged surface: 240.504	Volume: 389.625
Hydrophobic surface: 584.474	Hydrophilic surface: 120.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.